ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate

C18H27N3O2 — CID 5308513

IUPACethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate
SMILESCCOC(=O)CCc1c(C)nc2c(c(C)nn2C(C)(C)C)c1C
InChIInChI=1S/C18H27N3O2/c1-8-23-15(22)10-9-14-11(2)16-13(4)20-21(18(5,6)7)17(16)19-12(14)3/h8-10H2,1-7H3
InChIKeyHQNFHTQHRVVLRW-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.61
Rot. Bonds4

About ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate

ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate (PubChem CID 5308513) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate
PubChem CID5308513
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Nameethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate
SMILESCCOC(=O)CCc1c(C)nc2c(c(C)nn2C(C)(C)C)c1C
InChIInChI=1S/C18H27N3O2/c1-8-23-15(22)10-9-14-11(2)16-13(4)20-21(18(5,6)7)17(16)19-12(14)3/h8-10H2,1-7H3
InChIKeyHQNFHTQHRVVLRW-UHFFFAOYSA-N
XLogP3.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate?
The IUPAC name of ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate (CID 5308513) is ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate?
The canonical SMILES for ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate is CCOC(=O)CCc1c(C)nc2c(c(C)nn2C(C)(C)C)c1C.
What is the InChIKey of ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate?
The InChIKey is HQNFHTQHRVVLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-8-23-15(22)10-9-14-11(2)16-13(4)20-21(18(5,6)7)17(16)19-12(14)3/h8-10H2,1-7H3.
What are the key properties of ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate?
ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate has a molecular weight of 317.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-tert-butyl-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl)propanoate is sourced from PubChem (CID 5308513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).